5-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 578593
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: n1c(scc1CN(Cc1cnc(nc1)NCC1OCCC1)C)C(C)C
• Canonical SMILES: CN(Cc1csc(n1)C(C)C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C18H27N5OS/c1-13(2)17-22-15(12-25-17)11-23(3)10-14-7-19-18(20-8-14)21-9-16-5-4-6-24-16/h7-8,12-13,16H,4-6,9-11H2,1-3H3,(H,19,20,21)
• InChIKey: FZPWQYUOIOSECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7472272
• LogD (pH = 7.4): 2.374286
• Log P: 2.39261
• 摩尔折射率: 102.6004 cm^3
• 极化性: 38.71662 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.21
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 8